2-(3-methoxyphenyl)-5-[(4-phenylmethoxyphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one

C27H27N3O3 — CID 53357675

IUPAC2-(3-methoxyphenyl)-5-[(4-phenylmethoxyphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
SMILESCOc1cccc(-n2[nH]c3c(c2=O)CN(Cc2ccc(OCc4ccccc4)cc2)CC3)c1
InChIInChI=1S/C27H27N3O3/c1-32-24-9-5-8-22(16-24)30-27(31)25-18-29(15-14-26(25)28-30)17-20-10-12-23(13-11-20)33-19-21-6-3-2-4-7-21/h2-13,16,28H,14-15,17-19H2,1H3
InChIKeyDYLYFEADADAEKQ-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.31
Rot. Bonds7

About 2-(3-methoxyphenyl)-5-[(4-phenylmethoxyphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one

2-(3-methoxyphenyl)-5-[(4-phenylmethoxyphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one (PubChem CID 53357675) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-5-[(4-phenylmethoxyphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-5-[(4-phenylmethoxyphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
PubChem CID53357675
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name2-(3-methoxyphenyl)-5-[(4-phenylmethoxyphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
SMILESCOc1cccc(-n2[nH]c3c(c2=O)CN(Cc2ccc(OCc4ccccc4)cc2)CC3)c1
InChIInChI=1S/C27H27N3O3/c1-32-24-9-5-8-22(16-24)30-27(31)25-18-29(15-14-26(25)28-30)17-20-10-12-23(13-11-20)33-19-21-6-3-2-4-7-21/h2-13,16,28H,14-15,17-19H2,1H3
InChIKeyDYLYFEADADAEKQ-UHFFFAOYSA-N
XLogP4.31
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-5-[(4-methoxyphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 53357548
2-[(3-methoxyphenyl)methyl]-5-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 53358504
6-[(4-methoxyphenyl)methyl]-2-pyridin-2-yl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 156806650
2-(2-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 67372261
5-benzyl-2-(2-chloro-4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 53358998
6-[(4-chlorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 67374450
4-[5-[(4-chlorophenyl)methyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]benzonitrile
CID 53358169
12-benzyl-4-(3-methoxyphenyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
CID 18955582
3-(3-methoxyphenyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-4-one
CID 11842579
2-(4-chlorophenyl)-6-[(3-chlorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 67371266
2-[(3-methoxyphenyl)methyl]-8-methyl-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-10-one
CID 46385152
3,6-dibenzyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;hydrochloride
CID 19423339

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-5-[(4-phenylmethoxyphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
The IUPAC name of 2-(3-methoxyphenyl)-5-[(4-phenylmethoxyphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one (CID 53357675) is 2-(3-methoxyphenyl)-5-[(4-phenylmethoxyphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one.
What is the SMILES notation for 2-(3-methoxyphenyl)-5-[(4-phenylmethoxyphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
The canonical SMILES for 2-(3-methoxyphenyl)-5-[(4-phenylmethoxyphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one is COc1cccc(-n2[nH]c3c(c2=O)CN(Cc2ccc(OCc4ccccc4)cc2)CC3)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-5-[(4-phenylmethoxyphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
The InChIKey is DYLYFEADADAEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-32-24-9-5-8-22(16-24)30-27(31)25-18-29(15-14-26(25)28-30)17-20-10-12-23(13-11-20)33-19-21-6-3-2-4-7-21/h2-13,16,28H,14-15,17-19H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)-5-[(4-phenylmethoxyphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
2-(3-methoxyphenyl)-5-[(4-phenylmethoxyphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one has a molecular weight of 441.53 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-5-[(4-phenylmethoxyphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one is sourced from PubChem (CID 53357675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).